N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 641834
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n12c(C(=O)NCc3n(cnn3)C3CCCCC3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H20N6O/c24-17(15-8-4-7-14-9-10-20-23(14)15)18-11-16-21-19-12-22(16)13-5-2-1-3-6-13/h4,7-10,12-13H,1-3,5-6,11H2,(H,18,24)
• InChIKey: CSQBBVAIVZEEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2389982
• LogD (pH = 7.4): 1.2391628
• Log P: 1.239165
• 摩尔折射率: 102.852 cm^3
• 极化性: 34.40478 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.01
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4